[3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone

• ChemBase编号: 9813
• 分子式: C15H8F6O
• 平均质量: 318.2138392
• 单一同位素质量: 318.0479342
• SMILES: O=C(c1ccc(cc1)C(F)(F)F)c1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H8F6O/c16-14(17,18)11-6-4-9(5-7-11)13(22)10-2-1-3-12(8-10)15(19,20)21/h1-8H
• InChIKey: HWBXNAPXNCBCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone
• IUPAC传统名: [3-(trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone
• 别名: 3,4'-Bis(trifluoromethyl)benzophenone; [3-(Trifluoromethyl)phenyl][4-(trifluoromethyl)phenyl]methanone; 3,4'-Bis(trifluoromethyl)benzophenone 98%

登记号

• CAS号: 21084-22-0
• MDL号: MFCD00013561
• PubChem SID: 160973120
• PubChem CID: 736046

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.188296
• LogD (pH = 7.4): 5.188296
• Log P: 5.188296
• 摩尔折射率: 68.5809 cm^3
• 极化性: 24.394962 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 96-97°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 98%